4-methyl-N-{2-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase ID: 522776
• Molecular Formular: C30H34N6O
• Molecular Mass: 494.63056
• Monoisotopic Mass: 494.27940974
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C30H34N6O/c1-23-8-12-25(13-9-23)30(37)31-18-16-28-32-33-29-17-19-35(20-21-36(28)29)22-24-10-14-27(15-11-24)34(2)26-6-4-3-5-7-26/h3-15H,16-22H2,1-2H3,(H,31,37)
• InChIKey: XDLIYLXHUGNROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{2-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methyl-N-[2-(7-{4-[methyl(phenyl)amino]benzyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6842512
• LogD (pH = 7.4): 3.454265
• Log P: 4.208516
• Molar Refractivity: 150.3766 cm^3
• Polarizability: 56.157482 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -7.49
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8